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	hartrees
Energy at 0K	-266.563678
Energy at 298.15K	-266.570806
HF Energy	-266.387446
Nuclear repulsion energy	176.576729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3492	14.73
2	A'	3165	3165	17.90
3	A'	3099	3099	7.07
4	A'	3096	3096	14.69
5	A'	1761	1761	144.43
6	A'	1584	1584	8.71
7	A'	1542	1542	22.35
8	A'	1491	1491	12.55
9	A'	1421	1421	34.14
10	A'	1351	1351	4.40
11	A'	1149	1149	103.71
12	A'	1082	1082	184.70
13	A'	1017	1017	12.58
14	A'	804	804	7.30
15	A'	608	608	15.32
16	A'	464	464	29.60
17	A'	253	253	2.52
18	A"	3169	3169	19.59
19	A"	3130	3130	1.11
20	A"	1584	1584	7.54
21	A"	1335	1335	0.11
22	A"	1164	1164	0.04
23	A"	846	846	16.81
24	A"	664	664	123.52
25	A"	531	531	30.45
26	A"	194	194	0.00
27	A"	45	45	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.559	0.000
C2	-0.613	-0.824	0.000
C3	0.479	-1.904	0.000
O4	-0.995	1.525	0.000
O5	1.198	0.838	0.000
H6	-1.261	-0.905	0.878
H7	-1.261	-0.905	-0.878
H8	0.033	-2.901	0.000
H9	1.114	-1.800	-0.882
H10	1.114	-1.800	0.882
H11	-0.556	2.419	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5123	2.5090	1.3872	1.2299	2.1221	2.1221	3.4599	2.7539	2.7539	1.9413
C2	1.5123		1.5360	2.3797	2.4575	1.0943	1.0943	2.1754	2.1714	2.1714	3.2430
C3	2.5090	1.5360		3.7326	2.8343	2.1899	2.1899	1.0921	1.0919	1.0919	4.4450
O4	1.3872	2.3797	3.7326		2.2985	2.5975	2.5975	4.5440	4.0355	4.0355	0.9959
O5	1.2299	2.4575	2.8343	2.2985		3.1388	3.1388	3.9158	2.7824	2.7824	2.3614
H6	2.1221	1.0943	2.1899	2.5975	3.1388		1.7568	2.5357	3.0888	2.5382	3.5094
H7	2.1221	1.0943	2.1899	2.5975	3.1388	1.7568		2.5357	2.5382	3.0888	3.5094
H8	3.4599	2.1754	1.0921	4.5440	3.9158	2.5357	2.5357		1.7773	1.7773	5.3523
H9	2.7539	2.1714	1.0919	4.0355	2.7824	3.0888	2.5382	1.7773		1.7636	4.6224
H10	2.7539	2.1714	1.0919	4.0355	2.7824	2.5382	3.0888	1.7773	1.7636		4.6224
H11	1.9413	3.2430	4.4450	0.9959	2.3614	3.5094	3.5094	5.3523	4.6224	4.6224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.779	C1	C2	H6	107.922
C1	C2	H7	107.922	C1	O4	H11	107.968
C2	C1	O4	110.237	C2	C1	O5	127.013
C2	C3	H8	110.600	C2	C3	H9	110.293
C2	C3	H10	110.293	C3	C2	H6	111.621
C3	C2	H7	111.621	O4	C1	O5	122.750
H6	C2	H7	106.776	H8	C3	H9	108.934
H8	C3	H10	108.934	H9	C3	H10	107.721

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)

using model chemistry: B2PLYP/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.645
2	C	-0.491
3	C	-0.542
4	O	-0.569
5	O	-0.476
6	H	0.234
7	H	0.234
8	H	0.189
9	H	0.205
10	H	0.205
11	H	0.364

	x	y	z	Total
	-1.181	-0.083	0.000	1.184
CHELPG
AIM
ESP

	x	y	z
x	5.364	-0.134	0.000
y	-0.134	5.897	0.000
z	0.000	0.000	3.591

<r²>	125.002
(<r²>)^1/2	11.180

All results from a given calculation for CH3CH2COOH (Propanoic Acid)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)